膜系光谱系数对膜层参数的一阶和二阶偏导数的计算模型

为了寻找一种膜系深入分析与设计的有力辅助计算工具,从光学薄膜光谱系数的矩阵计算理论出发,基于对矩阵求迹运算的巧妙运用,从数学上建立了准确计算膜系光谱系数关于膜层几何厚度、实际折射率和消光系数等膜层参数的一阶和二阶偏导数的解析模型。这一偏导数计算模型物理上与矩阵理论具有一致的通用性和普适性,适用于任何各向同性的均匀膜系统。在数学上也严格成立,数值编程计算不存在差分近似,精度达到了计算机浮点运算的极限精度。而且算法运算费时少,计算速度快,取得了高度准确性和便于实时化的双重优越性能,非常有利于应用于膜系设计领域来提高膜层数较大时的设计速度和效率。同时,这一模型能非常便捷和准确地给出膜系许多实用的导数信息,对膜系分析、测量和膜厚监控等领域中的相关应用具有重要的参考意义。     

基于北斗/iNEMO惯性模块的机器人运动姿态解算方法

基于北斗/iNEMO惯性模块研究了一种组合式机器人运动姿态测量系统和解算方法。设计了以ARM为核心的嵌入式组合姿态解算平台,通过四元数法和卡尔曼滤波技术,对iNEMO惯性组件测量数据进行融合,进而在高动态环境中实时解算出机器人的运动姿态。同时,以北斗接收机输出的1PPS上升沿脉冲作为数据融合的同步信号,并利用其输出的导航信息辅助iNEMO惯性模块实现精对准。测试结果验证了设计方案的可行性和正确性,为机器人姿态解算提供了一种高精度、高稳定性、小体积、低功耗的解决方案。     

Visualization of space charge field effect on excitons in a GaAs quantum dot by near-field optical wavefunction mapping

Near-field photoluminescence (PL) imaging spectroscopy was used to investigate multi-exciton and charged-exciton states confined in a single GaAs interface fluctuation quantum dot. We determined the origin of peaks in the PL spectra by employing a wavefunction mapping technique. We observed distortion of the exciton wavefunction due to the electric field produced by an excess electron at a nearby confined state. Near-field wavefunction mapping was demonstrated to be a powerful tool for visualizing the local environment, which affects the emission properties of quantum dots.     

The elastic,electronic, and optical properties of PtSi and PtGe compounds

The structural, mechanical, electronic and optical properties of orthorhombic PtSi and PtGe were investigated using norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory. The calculated lattice parameters and bulk modulus for PtSi and PtGe have been compared with the experimental and theoretical values. The second-order elastic constants were calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities and Debye temperature have also been estimated. The linear photon-energy dependent dielectric functions and some optical properties such as the energy-loss function, the effective number of valance electrons and the effective optical dielectric constant were calculated. Our structural estimation and some other results are in agreement with the available experimental and theoretical data.     

First-principle study on optical properties of N-La-codoped anatase TiO

The electronic structures, deformation charge density, dipole moment, and optical properties of N-La-codoped anatase titanium dioxide (TiO2) are studied using the plane-wave ultrasoft pseudopotential method based on the density functional theory (DFT). The optical properties of two-ion-doped TiO2 are analyzed via electronic structures, deformation charge density, and dipole moment. For the model of N-La-doped TiO2 , a smaller atom fraction of N and La atoms induces better optical properties. The absorption edges of two doped TiO2 models redshift to the visible-light region.     

Enhancing visible-light photocatalytic activity of α-Bi2O3 via non-metal N and S doping

In recent years, some important research indicated that the visible-light activity of photocatalysts could be enhanced via incorporating p-block non-metal elements into the lattice. In this paper, we investigated the electronic structures of pure and different non-metal （C, N, S, F, Cl, and Br） doped α-Bi2O3 using first-principles calculations based on the density functional theory. The band structures, the electronic densities of states, and the effective masses of electrons and holes for doped α-Bi2O3 were obtained and analyzed. The N and S dopings narrowed the band gap and reduced the effective mass of the carriers, which are beneficial for the photocatalytic performance. The theoretical predication was further confirmed by the experimental results.     

M+AsF6-(M=Li,Na,K,Rb和Cs)离子对的结构和振动光谱

利用abinitio计算方法研究了AsF6-阴离子和M AsF6-(M =Li ,Na ,K ,Rb 和Cs )直接接触离子对的结构和光谱行为。结果表明,具有C3V结构三齿相互作用的M AsF6-最稳定,二齿配位的结构只有在特定条件下才可能稳定存在。当形成离子对后,阳离子与AsF6-的相互作用将改变AsF6-的结构,这其中Li 的影响最大。另外,AsF6-光谱的变化可用来指认溶液中离子的缔合和离子对的种类。     

Experimental and theoretical studies of electronic energy states of methyl benzoate derivatives

Spectroscopic steady state studies of four monosubstituted derivatives of methyl benzoate dissolved in methylcyclohexane (McH), tetrahydrofuran (THF), ethanol (EtOH) and isopentane-diethyl ether mixture (IP-DE) have been performed at 293 and 77 K. The determined electronic energy values and oscillator strengths are compared with those obtained from quantum chemical calculations. Good agreement between experimental and theoretical energy values is noted. The average value is smaller than 5 percent. A reasonable agreement is noted between intensities of separated bands and oscillator strength of corresponding transitions. The relative ratio of fluorescence to phosphorescence intensity I_fl/I_ph of ortho-substituted compounds dissolved in non-polar, polar and protic solvents is higher than that of the para-substituted derivatives of methyl benzoate. The spectroscopic studies show that methyl ortho-hydroxy benzoate in the excited state S₁ forms H-bonded dimers in the solvents used. At 77 K the dimer fluorescence dominates the phosphorescence emission. The long wavelength absorption band (C) of amino-substituted methyl benzoates consists of two transitions in agreement with our theoretical calculations and a suggestion made by Shabestary and El-Bayoumi [N. Shabestary, M.A. El-Bayoumi, Chem. Phys. Lett. 106 (1984) 107].     

The Kirkwood correlation factor of dense methanol as a function of temperature and pressure under isochoric conditions and its statistical mechanical treatment

Experimental data of dielectric susceptibilities of methanol available in the literature over a wide range of temperature and pressure have been used for constructing a state function of the Kirkwood correlation factor g _K of methanol applicable in the homogeneous fluid region between 298 and 580?K and up to 350?MPa. Results of three isochores at 786.32, 820 and 850 kg m^?3 of this state function have been compared with predictions made by a statistical mechanical theory developed in previous work. The theory is based on an association model of alcohols accounting for the correlation of effective dipole moments of chains of all length as well as ringlike cluster formations. Most of the parameters such as association constants and association enthalpies have been obtained from quantum mechanical ab initio calculations of methanol clusters up to six members, reducing the numbers of adjustable parameters to three association constants and an averaged value of the angle between dipoles. The theory which has turned out to provide excellent results for alcohol + hydrocarbon and alcohol +?CCl₄ liquid mixtures at ambient pressure is also able to predict isochoric values of pure methanol up to a pressure of 350?MPa and temperatures of 570?K without adjusting further parameters in satisfying agreement with experimental data.     

应变对单层砷烯结构拉曼散射的影响

应用密度泛函理论对应变下的单层砷烯拉曼光谱的变化进行研究.由于材料的结构对称性较低，由外部应力诱发的形变不仅可以造成拉曼模式分裂，还可以引发拉曼模式偏移.计算表明：拉曼峰位的变化与应变正相关，建立了应变与峰位移动间的定量关系，为在实验中识别砷烯结构的应变提供依据.